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COMGENEX-ZINC04807404

 MMsINC code: MMs01163571
Type: Neutral
Formula: C18H24N2OS
SMILES:   s1c(ccc1C)CN(Cc1ccccc1)C(=O)CNC(C)C
InChI:   InChI=1/C18H24N2OS/c1-14(2)19-11-18(21)20(12-16-7-5-4-6-8-16)13-17-10-9-15(3)22-17/h4-10,14,19H,11-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.469 g/mol  logS: -3.73434  SlogP: 4.11612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117028  Sterimol/B1: 2.07603  Sterimol/B2: 3.21852  Sterimol/B3: 3.79674
  Sterimol/B4: 11.7346  Sterimol/L: 14.103 
 
 Surface and Volume Properties
  Accessible surface: 592.752  Positive charged surface: 357.078  Negative charged surface: 235.674  Volume: 328.125
  Hydrophobic surface: 499.011  Hydrophilic surface: 93.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01163572
COMGENEX-ZINC04807404